Chemical ID: 3993732

Cc1ccc(c(c1)C(=O)CCC(=O)O)C
Chemical ID:
3993732
Name [?]:
4-(2,5-dimethylphenyl)-4-oxo-butanoic acid
SMILES [?]:
Cc1ccc(c(c1)C(=O)CCC(=O)O)C
InChi [?]:
InChI=1/C12H14O3/c1-8-3-4-9(2)10(7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,15,3,4,10,11,7,2,5,6,8,12,9,13,14/E:(14,15)/rA:15nCCCCCCCCOCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s12;s5;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14O3
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:7.36898
Area:393.44
Solvation:-2.46703
Coulombic:-33.8877
Bond Count [?]
All:15
Single:10
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:206.238
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.11
LogP (Chemaxon):2.08

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Descriptor Annotations

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